(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C17H26N2O2S — CID 14781047

IUPAC(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCS(=O)(=O)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C17H26N2O2S/c1-22(20,21)19-11-5-8-16-14-18(13-10-17(16)19)12-9-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m1/s1
InChIKeyPXOJQWFWPNYSKX-SJORKVTESA-N
MW322.47 g/mol
LogP1.98
Rot. Bonds4

About (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 14781047) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID14781047
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCS(=O)(=O)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C17H26N2O2S/c1-22(20,21)19-11-5-8-16-14-18(13-10-17(16)19)12-9-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m1/s1
InChIKeyPXOJQWFWPNYSKX-SJORKVTESA-N
XLogP1.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
(3aS,6aR)-2-methyl-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534999
carbanide;ethane;2-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tungsten;yttrium
CID 159349372
N,N-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide
CID 45245585
1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 26326382
1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone
CID 42482748
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[4-(furan-2-yl)phenyl]methanone
CID 26343798
[(3R)-1-(2-phenylethyl)piperidin-3-yl]methanamine
CID 7219815
[1-(2-phenylethyl)piperidin-3-yl]methanamine
CID 6484148
1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane
CID 154853744
1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 155902002
1-(2-phenylethyl)pyrrolidin-3-amine
CID 18411819

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 14781047) is (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CS(=O)(=O)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is PXOJQWFWPNYSKX-SJORKVTESA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-22(20,21)19-11-5-8-16-14-18(13-10-17(16)19)12-9-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 322.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 14781047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).